methyl 4-benzenesulfonamidobenzoate

• ChemBase ID: 292160
• Molecular Formular: C14H13NO4S
• Molecular Mass: 291.32232
• Monoisotopic Mass: 291.0565289
• SMILES: O=C(OC)c1ccc(NS(=O)(=O)c2ccccc2)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)NS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C14H13NO4S/c1-19-14(16)11-7-9-12(10-8-11)15-20(17,18)13-5-3-2-4-6-13/h2-10,15H,1H3
• InChIKey: ZDYHULHEHXQTBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-benzenesulfonamidobenzoate
• IUPAC Traditional name: methyl 4-benzenesulfonamidobenzoate
• Synonyms: Methyl 4-(phenylsulfonamido)benzoate

Database IDs

• CAS Number: 107920-79-6
• PubChem SID: 180677691
• PubChem CID: 967086

CALCULATED PROPERTIES

• Acid pKa: 7.5574703
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4610336
• LogD (pH = 7.4): 2.26816
• Log P: 2.4643881
• Molar Refractivity: 74.9155 cm^3
• Polarizability: 29.628326 Å^3
• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%